benzyl 6-bromo-4-chloropyridine-3-carboxylate

C13H9BrClNO2 — CID 155342380

IUPACbenzyl 6-bromo-4-chloropyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(Br)cc1Cl
InChIInChI=1S/C13H9BrClNO2/c14-12-6-11(15)10(7-16-12)13(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyCISCKHZEKSRUFF-UHFFFAOYSA-N
MW326.58 g/mol
LogP3.85
Rot. Bonds3

About benzyl 6-bromo-4-chloropyridine-3-carboxylate

benzyl 6-bromo-4-chloropyridine-3-carboxylate (PubChem CID 155342380) has the molecular formula C13H9BrClNO2 and a molecular weight of 326.58 g/mol. Its IUPAC name is benzyl 6-bromo-4-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-bromo-4-chloropyridine-3-carboxylate
PubChem CID155342380
Molecular FormulaC13H9BrClNO2
Molecular Weight326.58 g/mol
Exact Mass324.95
IUPAC Namebenzyl 6-bromo-4-chloropyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(Br)cc1Cl
InChIInChI=1S/C13H9BrClNO2/c14-12-6-11(15)10(7-16-12)13(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyCISCKHZEKSRUFF-UHFFFAOYSA-N
XLogP3.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromo-4-phenylmethoxypyridine-3-carboxylate
CID 59477910
(3,4-dichlorophenyl)methyl 2-bromobenzoate
CID 4771233
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
benzyl 4-bromo-2-methylbenzoate
CID 22568915
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
benzyl 2-bromo-5-iodobenzoate
CID 59166567
benzyl N-(5-bromo-3-chloro-2-pyridinyl)carbamate
CID 91757699
(3-chlorophenyl)methyl 5-bromo-2-chloropyridine-3-carboxylate
CID 62736574
benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate
CID 86698188

Frequently Asked Questions

What is the IUPAC name of benzyl 6-bromo-4-chloropyridine-3-carboxylate?
The IUPAC name of benzyl 6-bromo-4-chloropyridine-3-carboxylate (CID 155342380) is benzyl 6-bromo-4-chloropyridine-3-carboxylate.
What is the SMILES notation for benzyl 6-bromo-4-chloropyridine-3-carboxylate?
The canonical SMILES for benzyl 6-bromo-4-chloropyridine-3-carboxylate is O=C(OCc1ccccc1)c1cnc(Br)cc1Cl.
What is the InChIKey of benzyl 6-bromo-4-chloropyridine-3-carboxylate?
The InChIKey is CISCKHZEKSRUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO2/c14-12-6-11(15)10(7-16-12)13(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of benzyl 6-bromo-4-chloropyridine-3-carboxylate?
benzyl 6-bromo-4-chloropyridine-3-carboxylate has a molecular weight of 326.58 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-bromo-4-chloropyridine-3-carboxylate is sourced from PubChem (CID 155342380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).